On Mar 7, 2012, at 23:41 , Payam Norouzzadeh wrote: > &IONS > ion_dynamics = 'damp' , > / > &CELL > cell_dynamics = 'damp-w', > /
if you use cell_dynamics = 'damp-w', I think shouldn't specify ions_dynamics. You should also choose a suitable value for "wmass": not sure how good the default value is P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
